CID 156740629

C33H40ClN2O4S- — CID 156740629

About CID 156740629

CID 156740629 (PubChem CID 156740629) has the molecular formula C33H40ClN2O4S- and a molecular weight of 596.21 g/mol.

Molecular Properties

• Compound Name: CID 156740629
• PubChem CID: 156740629
• Molecular Formula: C33H40ClN2O4S-
• Molecular Weight: 596.21 g/mol
• Exact Mass: 595.24
• IUPAC Name: —
• SMILES: C=CCO[C@H]1/C=C/C[C@H](C)C/[S-](=O)=N/C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C33H40ClN2O4S/c1-3-16-39-31-9-6-7-23(2)22-41(38)35-33(37)25-12-15-32-30(19-25)36(21-27-11-14-29(27)31)20-26-10-13-28(34)18-24(26)8-4-5-17-40-32/h3,6,9-10,12-13,15,18-19,23,27,29,31H,1,4-5,7-8,11,14,16-17,20-22H2,2H3/q-1/b9-6+/t23-,27-,29+,31-/m0/s1
• InChIKey: QZNZXQSNUMDZNG-MIBBAOMJSA-N
• XLogP: 7.54
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.21
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 156740629?

The IUPAC name of CID 156740629 (CID 156740629) is not available.

What is the SMILES notation for CID 156740629?

The canonical SMILES for CID 156740629 is C=CCO[C@H]1/C=C/C[C@H](C)C/[S-](=O)=N/C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of CID 156740629?

The InChIKey is QZNZXQSNUMDZNG-MIBBAOMJSA-N. The full InChI is InChI=1S/C33H40ClN2O4S/c1-3-16-39-31-9-6-7-23(2)22-41(38)35-33(37)25-12-15-32-30(19-25)36(21-27-11-14-29(27)31)20-26-10-13-28(34)18-24(26)8-4-5-17-40-32/h3,6,9-10,12-13,15,18-19,23,27,29,31H,1,4-5,7-8,11,14,16-17,20-22H2,2H3/q-1/b9-6+/t23-,27-,29+,31-/m0/s1.

What are the key properties of CID 156740629?

CID 156740629 has a molecular weight of 596.21 g/mol, XLogP of 7.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 156740629 is sourced from PubChem (CID 156740629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).